tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate

C33H54N2O9Si — CID 140905051

IUPACtert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1cc([N+](=O)[O-])c(CO[Si](C)(C)C(C)(C)C)cc1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H54N2O9Si/c1-13-17-40-26-15-14-16-27(26)42-28-19-24(35(38)39)23(22-41-45(11,12)33(8,9)10)18-25(28)34(20-29(36)43-31(2,3)4)21-30(37)44-32(5,6)7/h13,18-19,26-27H,1,14-17,20-22H2,2-12H3/t26-,27-/m0/s1
InChIKeyXZHLVERJAQGRNA-SVBPBHIXSA-N
MW650.89 g/mol
LogP7.11
Rot. Bonds14

About tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate

tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate (PubChem CID 140905051) has the molecular formula C33H54N2O9Si and a molecular weight of 650.89 g/mol. Its IUPAC name is tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate
PubChem CID140905051
Molecular FormulaC33H54N2O9Si
Molecular Weight650.89 g/mol
Exact Mass650.36
IUPAC Nametert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1cc([N+](=O)[O-])c(CO[Si](C)(C)C(C)(C)C)cc1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H54N2O9Si/c1-13-17-40-26-15-14-16-27(26)42-28-19-24(35(38)39)23(22-41-45(11,12)33(8,9)10)18-25(28)34(20-29(36)43-31(2,3)4)21-30(37)44-32(5,6)7/h13,18-19,26-27H,1,14-17,20-22H2,2-12H3/t26-,27-/m0/s1
InChIKeyXZHLVERJAQGRNA-SVBPBHIXSA-N
XLogP7.11
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate?
The IUPAC name of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate (CID 140905051) is tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate?
The canonical SMILES for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate is C=CCO[C@H]1CCC[C@@H]1Oc1cc([N+](=O)[O-])c(CO[Si](C)(C)C(C)(C)C)cc1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate?
The InChIKey is XZHLVERJAQGRNA-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H54N2O9Si/c1-13-17-40-26-15-14-16-27(26)42-28-19-24(35(38)39)23(22-41-45(11,12)33(8,9)10)18-25(28)34(20-29(36)43-31(2,3)4)21-30(37)44-32(5,6)7/h13,18-19,26-27H,1,14-17,20-22H2,2-12H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate?
tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate has a molecular weight of 650.89 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-nitro-2-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxyanilino]acetate is sourced from PubChem (CID 140905051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).